N-[(4-fluorophenyl)methyl]-3,3,5-trimethylazepane-1-carbothioamide

C17H25FN2S — CID 44756385

IUPACN-[(4-fluorophenyl)methyl]-3,3,5-trimethylazepane-1-carbothioamide
SMILESCC1CCN(C(=S)NCc2ccc(F)cc2)CC(C)(C)C1
InChIInChI=1S/C17H25FN2S/c1-13-8-9-20(12-17(2,3)10-13)16(21)19-11-14-4-6-15(18)7-5-14/h4-7,13H,8-12H2,1-3H3,(H,19,21)
InChIKeyILWKXYNHXDIEBJ-UHFFFAOYSA-N
MW308.47 g/mol
LogP3.96
Rot. Bonds2

About N-[(4-fluorophenyl)methyl]-3,3,5-trimethylazepane-1-carbothioamide

N-[(4-fluorophenyl)methyl]-3,3,5-trimethylazepane-1-carbothioamide (PubChem CID 44756385) has the molecular formula C17H25FN2S and a molecular weight of 308.47 g/mol. Its IUPAC name is N-[(4-fluorophenyl)methyl]-3,3,5-trimethylazepane-1-carbothioamide.

Molecular Properties

Compound NameN-[(4-fluorophenyl)methyl]-3,3,5-trimethylazepane-1-carbothioamide
PubChem CID44756385
Molecular FormulaC17H25FN2S
Molecular Weight308.47 g/mol
Exact Mass308.17
IUPAC NameN-[(4-fluorophenyl)methyl]-3,3,5-trimethylazepane-1-carbothioamide
SMILESCC1CCN(C(=S)NCc2ccc(F)cc2)CC(C)(C)C1
InChIInChI=1S/C17H25FN2S/c1-13-8-9-20(12-17(2,3)10-13)16(21)19-11-14-4-6-15(18)7-5-14/h4-7,13H,8-12H2,1-3H3,(H,19,21)
InChIKeyILWKXYNHXDIEBJ-UHFFFAOYSA-N
XLogP3.96
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.47
LogP ≤ 53.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

N-[(4-fluorophenyl)methyl]piperidine-1-carbothioamide
CID 19653683
N-benzyl-4-methylpiperidine-1-carbothioamide
CID 19653857
4-benzyl-N-[(4-fluorophenyl)methyl]piperidine-1-carbothioamide
CID 17298095
N-[(4-fluorophenyl)methyl]-2-methylpiperidine-1-carbothioamide
CID 17380928
N-[(4-fluorophenyl)methyl]-2-(3-methylpiperidin-1-yl)-2-oxoacetamide
CID 108523035
4-[2-[(3R,5R)-3,5-dimethylpiperidin-1-yl]-2-oxoethyl]-N-[(4-fluorophenyl)methyl]piperazine-1-carbothioamide
CID 9240761
1-[(4-fluorophenyl)methyl]-3-[1-(4-methylpiperidin-1-yl)-1-oxopentan-2-yl]urea
CID 42933803
4-(4-chlorophenyl)-N-[(4-fluorophenyl)methyl]piperazine-1-carbothioamide
CID 19654475
4-(1,3-benzodioxol-5-ylamino)-N-[(4-fluorophenyl)methyl]piperidine-1-carbothioamide
CID 5302088
(3R)-1-acetyl-N-[(4-fluorophenyl)methyl]piperidine-3-carboxamide
CID 9270503
N-[(4-fluorophenyl)methyl]-1-methylpiperidine-4-carboxamide
CID 70985646
N',4-dimethyl-N-[(4-methylphenyl)methyl]piperidine-1-carboximidamide
CID 111212093

Frequently Asked Questions

What is the IUPAC name of N-[(4-fluorophenyl)methyl]-3,3,5-trimethylazepane-1-carbothioamide?
The IUPAC name of N-[(4-fluorophenyl)methyl]-3,3,5-trimethylazepane-1-carbothioamide (CID 44756385) is N-[(4-fluorophenyl)methyl]-3,3,5-trimethylazepane-1-carbothioamide.
What is the SMILES notation for N-[(4-fluorophenyl)methyl]-3,3,5-trimethylazepane-1-carbothioamide?
The canonical SMILES for N-[(4-fluorophenyl)methyl]-3,3,5-trimethylazepane-1-carbothioamide is CC1CCN(C(=S)NCc2ccc(F)cc2)CC(C)(C)C1.
What is the InChIKey of N-[(4-fluorophenyl)methyl]-3,3,5-trimethylazepane-1-carbothioamide?
The InChIKey is ILWKXYNHXDIEBJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H25FN2S/c1-13-8-9-20(12-17(2,3)10-13)16(21)19-11-14-4-6-15(18)7-5-14/h4-7,13H,8-12H2,1-3H3,(H,19,21).
What are the key properties of N-[(4-fluorophenyl)methyl]-3,3,5-trimethylazepane-1-carbothioamide?
N-[(4-fluorophenyl)methyl]-3,3,5-trimethylazepane-1-carbothioamide has a molecular weight of 308.47 g/mol, XLogP of 3.96, 2 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-fluorophenyl)methyl]-3,3,5-trimethylazepane-1-carbothioamide is sourced from PubChem (CID 44756385), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).